2-[7-(2,3,4,5,6-pentafluorophenyl)-9-pyridin-2-yl-5,6-dihydrobenzo[h]quinolin-2-yl]phenol

C30H17F5N2O — CID 146591716

IUPAC2-[7-(2,3,4,5,6-pentafluorophenyl)-9-pyridin-2-yl-5,6-dihydrobenzo[h]quinolin-2-yl]phenol
SMILESOc1ccccc1-c1ccc2c(n1)-c1cc(-c3ccccn3)cc(-c3c(F)c(F)c(F)c(F)c3F)c1CC2
InChIInChI=1S/C30H17F5N2O/c31-25-24(26(32)28(34)29(35)27(25)33)19-13-16(21-6-3-4-12-36-21)14-20-17(19)10-8-15-9-11-22(37-30(15)20)18-5-1-2-7-23(18)38/h1-7,9,11-14,38H,8,10H2
InChIKeyMWRIIICMRDQOKQ-UHFFFAOYSA-N
MW516.47 g/mol
LogP7.64
Rot. Bonds3

About 2-[7-(2,3,4,5,6-pentafluorophenyl)-9-pyridin-2-yl-5,6-dihydrobenzo[h]quinolin-2-yl]phenol

2-[7-(2,3,4,5,6-pentafluorophenyl)-9-pyridin-2-yl-5,6-dihydrobenzo[h]quinolin-2-yl]phenol (PubChem CID 146591716) has the molecular formula C30H17F5N2O and a molecular weight of 516.47 g/mol. Its IUPAC name is 2-[7-(2,3,4,5,6-pentafluorophenyl)-9-pyridin-2-yl-5,6-dihydrobenzo[h]quinolin-2-yl]phenol.

Molecular Properties

Compound Name2-[7-(2,3,4,5,6-pentafluorophenyl)-9-pyridin-2-yl-5,6-dihydrobenzo[h]quinolin-2-yl]phenol
PubChem CID146591716
Molecular FormulaC30H17F5N2O
Molecular Weight516.47 g/mol
Exact Mass516.13
IUPAC Name2-[7-(2,3,4,5,6-pentafluorophenyl)-9-pyridin-2-yl-5,6-dihydrobenzo[h]quinolin-2-yl]phenol
SMILESOc1ccccc1-c1ccc2c(n1)-c1cc(-c3ccccn3)cc(-c3c(F)c(F)c(F)c(F)c3F)c1CC2
InChIInChI=1S/C30H17F5N2O/c31-25-24(26(32)28(34)29(35)27(25)33)19-13-16(21-6-3-4-12-36-21)14-20-17(19)10-8-15-9-11-22(37-30(15)20)18-5-1-2-7-23(18)38/h1-7,9,11-14,38H,8,10H2
InChIKeyMWRIIICMRDQOKQ-UHFFFAOYSA-N
XLogP7.64
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.47
LogP ≤ 57.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[7-(2,3,4,5,6-pentafluorophenyl)-9-pyridin-2-yl-5,6-dihydrobenzo[h]quinolin-2-yl]phenol?
The IUPAC name of 2-[7-(2,3,4,5,6-pentafluorophenyl)-9-pyridin-2-yl-5,6-dihydrobenzo[h]quinolin-2-yl]phenol (CID 146591716) is 2-[7-(2,3,4,5,6-pentafluorophenyl)-9-pyridin-2-yl-5,6-dihydrobenzo[h]quinolin-2-yl]phenol.
What is the SMILES notation for 2-[7-(2,3,4,5,6-pentafluorophenyl)-9-pyridin-2-yl-5,6-dihydrobenzo[h]quinolin-2-yl]phenol?
The canonical SMILES for 2-[7-(2,3,4,5,6-pentafluorophenyl)-9-pyridin-2-yl-5,6-dihydrobenzo[h]quinolin-2-yl]phenol is Oc1ccccc1-c1ccc2c(n1)-c1cc(-c3ccccn3)cc(-c3c(F)c(F)c(F)c(F)c3F)c1CC2.
What is the InChIKey of 2-[7-(2,3,4,5,6-pentafluorophenyl)-9-pyridin-2-yl-5,6-dihydrobenzo[h]quinolin-2-yl]phenol?
The InChIKey is MWRIIICMRDQOKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H17F5N2O/c31-25-24(26(32)28(34)29(35)27(25)33)19-13-16(21-6-3-4-12-36-21)14-20-17(19)10-8-15-9-11-22(37-30(15)20)18-5-1-2-7-23(18)38/h1-7,9,11-14,38H,8,10H2.
What are the key properties of 2-[7-(2,3,4,5,6-pentafluorophenyl)-9-pyridin-2-yl-5,6-dihydrobenzo[h]quinolin-2-yl]phenol?
2-[7-(2,3,4,5,6-pentafluorophenyl)-9-pyridin-2-yl-5,6-dihydrobenzo[h]quinolin-2-yl]phenol has a molecular weight of 516.47 g/mol, XLogP of 7.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(2,3,4,5,6-pentafluorophenyl)-9-pyridin-2-yl-5,6-dihydrobenzo[h]quinolin-2-yl]phenol is sourced from PubChem (CID 146591716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).